NextMove Software

Innovative software for difficult problems: chemical text-mining, ELN analysis, reaction naming, biological structure perception, and more!

[NextMove Software @nmsoftware]

We are always on the lookout for bright and talented people who know their way around chemical data. We're currently looking for a Software Engineer to join our team in Cambridge UK.

https://t.co/hTofhoLB0Z

[NextMove Software @nmsoftware]

Pistachio 2023Q4 is out with 19.17M reactions (6.1M unique). An increase of 3M+ reactions is due to improvements in the reaction extraction tools.

- Python module to read/write the Pistachio JSON
- New Atmosphere Role

https://t.co/x9xZ7iZscZ

#chemistry #reactions

[NextMove Software @nmsoftware]

Pistachio 2023Q3 is now available:

- 16M+ reactions extracted from patents
- 12.4M+ recognised by NameRxn with 2,200+ classes
- Select/download results as SMILES or RDfile
- Improved support for loading in-house/CRO reactions
- Quality indication/flag

https://t.co/aEadaxSlTW

[NextMove Software @nmsoftware]

Talk: "John Mayfield: Managing and Searching One Trillion Compounds" presented at UCSF DOCK Meeting. #cheminformatics #Arthor #SmallWorld
https://t.co/kEH64OluMq

[NextMove Software @nmsoftware]

Roger's slides from his #shef2023 talk are now available on our website: https://t.co/icz6Ej6pGj

[NextMove Software @nmsoftware]

Roger is presenting last thing tomorrow on advances in Arthor's speed. Here is a teaser with the side-by-side before/after of the Similarity Search on Zinc22 (35 billion):
https://t.co/Wo6cUipdbR

#shef2023

[NextMove Software @nmsoftware]

Ingvar is also presenting a poster on Tautomer standardisation, Poster 12: https://t.co/kbOfsJePd8
#shef2023

[John Mayfield @jwmay]

Come see Poster 14: Sketchy Sketches II:
Advances in extracting reaction information. PDF: https://t.co/sz3GiCANdb
#shef2023

[NextMove Software @nmsoftware]

John's (remote) talk on the Inorganic Stereochemistry Ecosystem is available here: https://t.co/icz6Ej6pGj

[HerresPawlisLab @HerresLab]

First day of our InChI Workshop on Inorganic Stereochemistry finished...so many great talks....thank you to all contributors!
@InChI_Trust @VolkswagenSt @NFDI4Chem @BioInorgChem_UW @PeONor @nmsoftware @ACDLabs #FAIRdata #chemoinformatics

[NextMove Software @nmsoftware]

@salmon_shitake Pistachio is an extension of the "USPTO" set (CC-Zero) with up to date data and sketches: https://t.co/As5rO09kLo

[NextMove Software @nmsoftware]

Arthor Release 3.6 - efficient chemical search

Key features:
- Multipart indexes, theoretical scaling to a trillion molecules
- Automatic index sharding
- Faster FP index generation, ~1B per minute

Multipar index demo:
https://t.co/ETM4xYBqoa

More info:
https://t.co/8ohK0NYxlf

[NextMove Software @nmsoftware]

The NextMove Software bandits in Lego

[NextMove Software @nmsoftware]

Demonstration of Similarity searching 35 billion molecules using Arthor Round Table (distributed search). Currently clocks in around ~13.3B FP/s.
https://t.co/ETM4xYBqoa

More details on Arthor:
https://t.co/8ohK0NYxlf

[NextMove Software @nmsoftware]

Matsy Release v1.2 - Tools for Matched Series Analysis
- Include source code, previously releases were binary only
- Now possible to build using OEChem or @RDKit_org
- Support larger molecule ids
- WebApp UI improvements and bug fixes

More info: https://t.co/q3SDWzknA7

[NextMove Software @nmsoftware]

Pistachio 2022Q4 Release:
- 15+ million reaction details (4.75M unique)
- 11.5 million named reactions (NameRxn)
- Update storage backend to PostgreSQL v15

https://t.co/x9xZ7iZscZ

[NextMove Software @nmsoftware]

Arthor v3.5 - efficient structure search tools

+ Different similarity measures
+ Improved indexing speed
+ cis/trans query expressions: "C/C=C\,/C"
+ PostgreSQL 14/15 support
+ much more

More info:
https://t.co/HYBnxFRLN0

[John Mayfield @jwmay]

Here are the slides for my RDKit UGM 2022 talk (currently presenting):

https://t.co/NXJYIfSj5X

[NextMove Software @nmsoftware]

Pistachio v2022Q4 is now available:
- 14.79M reactions extracted from patents
- 11.29M recognised by NameRxn with 2,000+ classes

[NextMove Software @nmsoftware]

Roger and Delia (re)visiting cheminformatics "hallowed ground"

[NextMove Software @nmsoftware]

Roger's slides from yesterdays
@RSC_CICAG conference are now available online: https://t.co/icz6Ej6pGj

[NextMove Software @nmsoftware]

Roger's slides for his ICCS on searching ultra-large databases are available here: https://t.co/icz6Ej6pGj #2022ICCS

[NextMove Software @nmsoftware]

HazELNut - ELN extraction and reaction processing tools
- 2,058 reactions named
- Python bindings for Conda
- Build compatibility with RDKit 2022_03_01

https://t.co/pDnYsTZlZO